2-甲基-DL-丝氨酸水合物

2-甲基-DL-丝氨酸水合物 基本信息
CAS号 3398-40-1 分子式 C4H9NO3
分子量 119.11900 精确质量  119.05800
PSA  83.55000 LogP  -0.51900

等价的CAS号:

3398-40-1,5424-29-3,16820-18-1,81132-44-7

基本信息 展开↓

CAS号:
3398-40-1
3D弹球模型:
立即前往扯扯看
分子式:
C4H9NO3
分子量:
119.11900
中文名称:
2-甲基-DL-丝氨酸水合物
英文名称:
2-methylserine
中文别名:
2-甲基-DL-丝氨酸水合物;
2-Methyl-serin 2-Methylserine Alpha-Methylserine 2-Amino-3-hydroxy-2-methylpropanoic acid alpha-Methyl-dl-serine A-Methyl-d,l-serine Dl-2-Methylserine Dl-2-Amino-3-hydroxy-2-methylpropionic acid
英文别名:
2-methylserine;
2-methyl-serin;
DL-2-METHYLSERINE;
Serine,2-methyl.;
A-METHYL-D,L-SERINE;
DL-A-METHYLSERINE;
2-amino-3-hydroxy-2-methylpropanoic acid
精确分子量/精确质量:
119.05800
极性分子表面积/PSA:
83.55000
油水分配系数/LogP:

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值,反映了物质在油水两相中的分配情况。其中、LogP值越大,说明该物质越亲油;反之,LogP值越小,则说明该物质越亲水。
贝尔斯坦号/MDL:
MFCD00021680
InChI:
The Key: CDUUKBXTEOFITR-SCSAIBSYSA-N

物化性质展开↓

熔点:
253-263°C
存储条件/存储方法:

密封储存,储存于阴凉、干燥的库房。

稳定性相关:

避免与不相容材料接触。
与强氧化剂,重金属反应。

其它信息:

1.      性状:灰白色结晶性粉末

2.      密度(g/mL,25):未确定

3.      相对蒸汽密度(g/mL,空气=1):未确定

4.      熔点(ºC):253-263

5.      沸点(ºC,常压):未确定

6.      沸点(ºC,12mmHg):未确定

7.      折射率(n20/D):未确定

8.      闪点(ºC):未确定

9.      比旋光度(º):未确定

10.   自燃点或引燃温度(ºC):未确定

11.   蒸气压(mPa,20ºC):未确定

12.   饱和蒸气压(kPa,25ºC):未确定

13.   燃烧热(KJ/mol):未确定

14.   临界温度(ºC):未确定

15.   临界压力(KPa):未确定

16.   油水(辛醇/水)分配系数的对数值:未确定

17.   爆炸上限(%,V/V):未确定

18.   爆炸下限(%,V/V):未确定

19.   溶解性:与水溶解

安全信息展开↓

海关代码:
2922509090

合成路线查看所有的合成路线

  • 93250-94-3

    93250-94-3

  • ~92%

  • 3398-40-1

    2-甲基-DL-丝氨酸水合物

  • 1059607-23-6

    (1S,4S,7S,8R)-4,8,11,11-tetramethyl-4-(hydroxymethyl)-6-oxa-3-aza-tricyclo[6.2.1.02,7]undec-2-en-5-one

  • ~89%

  • 3398-40-1

    2-甲基-DL-丝氨酸水合物

  • 1059607-17-8

    (1R,4S,7R,8S)-1,4,11,11-tetramethyl-4-(hydroxymethyl)-6-oxa-3-aza-tricyclo[6.2.1.02,7]undec-2-en-5-one

  • ~89%

  • 3398-40-1

    2-甲基-DL-丝氨酸水合物

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
VT9630200
CHEMICAL NAME :
Serine, 2-methyl-
CAS REGISTRY NUMBER :
3398-40-1
LAST UPDATED :
199206
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C4-H9-N-O3
MOLECULAR WEIGHT :
119.14

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD - Lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
ANTCAO Antibiotics and Chemotherapy (Washington, DC). (Washington, DC) V.1-12, 1951-62. For publisher information, see CLMEA3. Volume(issue)/page/year: 9,715,1959
毒理学数据:

1、急性毒性:小鼠经腹腔LD >500mg/kg

生态数据:

对环境有危害,对水体有污染,禁止进入水体。

MSDS 展开↓

Name: DL-2-Methylserine hydrate 98% Material Safety Data Sheet
Synonym: DL-2-Amino-3-hydroxy-2-methylpropionic aci
CAS: 3398-40-1
Section 1 - Chemical Product   MSDS Name:DL-2-Methylserine hydrate 98% Material Safety Data Sheet
Synonym:DL-2-Amino-3-hydroxy-2-methylpropionic aci

Section 2 - COMPOSITION, INFORMATION ON INGREDIENTS
CAS# Chemical Name content EINECS#
3398-40-1 DL-2-Methylserine hydrate 98% unlisted
Hazard Symbols: None Listed.
Risk Phrases: None Listed.

Section 3 - HAZARDS IDENTIFICATION
  EMERGENCY OVERVIEW
The toxicological properties of this material have not been fully investigated.
Potential Health Effects
Eye:
May cause eye irritation.
Skin:
May cause skin irritation.
Ingestion:
May cause irritation of the digestive tract. The toxicological properties of this substance have not been fully investigated.
Inhalation:
May cause respiratory tract irritation. The toxicological properties of this substance have not been fully investigated.
Chronic:
No information found.

Section 4 - FIRST AID MEASURES
  Eyes: Flush eyes with plenty of water for at least 15 minutes, occasionally lifting the upper and lower eyelids. Get medical aid.
Skin:
Get medical aid. Flush skin with plenty of water for at least 15 minutes while removing contaminated clothing and shoes. Wash clothing before reuse.
Ingestion:
Never give anything by mouth to an unconscious person. Get medical aid. Do NOT induce vomiting. If conscious and alert, rinse mouth and drink 2-4 cupfuls of milk or water.
Inhalation:
Remove from exposure and move to fresh air immediately. If not breathing, give artificial respiration. If breathing is difficult, give oxygen. Get medical aid.
Notes to Physician:
Treat symptomatically and supportively.

Section 5 - FIRE FIGHTING MEASURES
  General Information:
As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. During a fire, irritating and highly toxic gases may be generated by thermal decomposition or combustion.
Extinguishing Media:
Use water spray, dry chemical, carbon dioxide, or chemical foam. Use agent most appropriate to extinguish fire.

Section 6 - ACCIDENTAL RELEASE MEASURES
  General Information: Use proper personal protective equipment as indicated in Section 8.
Spills/Leaks:
Vacuum or sweep up material and place into a suitable disposal container. Clean up spills immediately, observing precautions in the Protective Equipment section. Avoid generating dusty conditions.
Provide ventilation.

Section 7 - HANDLING and STORAGE
  Handling:
Wash thoroughly after handling. Use with adequate ventilation.
Minimize dust generation and accumulation. Avoid breathing dust, vapor, mist, or gas. Avoid contact with eyes, skin, and clothing.
Keep container tightly closed. Avoid ingestion and inhalation.
Storage:
Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.

Section 8 - EXPOSURE CONTROLS, PERSONAL PROTECTION
  Engineering Controls:
Facilities storing or utilizing this material should be equipped with an eyewash facility and a safety shower. Use adequate ventilation to keep airborne concentrations low.
Exposure Limits CAS# 3398-40-1: Personal Protective Equipment Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166.
Skin:
Wear appropriate protective gloves to prevent skin exposure.
Clothing:
Wear appropriate protective clothing to prevent skin exposure.
Respirators:
Follow the OSHA respirator regulations found in 29 CFR 1910.134 or European Standard EN 149. Use a NIOSH/MSHA or European Standard EN 149 approved respirator if exposure limits are exceeded or if irritation or other symptoms are experienced.

Section 9 - PHYSICAL AND CHEMICAL PROPERTIES
 
Physical State: Crystals
Color: white
Odor: Not available.
pH: Not available.
Vapor Pressure: Not available.
Viscosity: Not available.
Boiling Point: Not available.
Freezing/Melting Point: 253 - 263 deg C (de
Autoignition Temperature: Not applicable.
Flash Point: Not applicable.
Explosion Limits, lower: Not available.
Explosion Limits, upper: Not available.
Decomposition Temperature: 253 - 263 deg C
Solubility in water: Soluble.
Specific Gravity/Density:
Molecular Formula: C4H9NO3.xH2O
Molecular Weight: 119.12

Section 10 - STABILITY AND REACTIVITY
  Chemical Stability:
Stable at room temperature in closed containers under normal storage and handling conditions.
Conditions to Avoid:
Incompatible materials, dust generation, excess heat, strong oxidants.
Incompatibilities with Other Materials:
Oxidizing agents.
Hazardous Decomposition Products:
Nitrogen oxides, carbon monoxide, irritating and toxic fumes and gases, carbon dioxide, formaldehyde.
Hazardous Polymerization: Has not been reported

Section 11 - TOXICOLOGICAL INFORMATION
  RTECS#:
CAS# 3398-40-1: VT9630200 LD50/LC50:
Not available.
Carcinogenicity:
DL-2-Methylserine hydrate - Not listed by ACGIH, IARC, or NTP.
Other:
See actual entry in RTECS for complete information.

Section 12 - ECOLOGICAL INFORMATION
 

Section 13 - DISPOSAL CONSIDERATIONS
  Dispose of in a manner consistent with federal, state, and local regulations.

Section 14 - TRANSPORT INFORMATION
 
IATA
No information available.
IMO
No information available.
RID/ADR
No information available.

Section 15 - REGULATORY INFORMATION
 
European/International Regulations
European Labeling in Accordance with EC Directives
Hazard Symbols: Not available.
Risk Phrases:
Safety Phrases:
S 24/25 Avoid contact with skin and eyes.
S 28A After contact with skin, wash immediately with
plenty of water.
S 37 Wear suitable gloves.
S 45 In case of accident or if you feel unwell, seek
medical advice immediately (show the label where
possible).
WGK (Water Danger/Protection)
CAS# 3398-40-1: No information available.
Canada
None of the chemicals in this product are listed on the DSL/NDSL list.
CAS# 3398-40-1 is not listed on Canada's Ingredient Disclosure List.
US FEDERAL
TSCA
CAS# 3398-40-1 is not listed on the TSCA inventory.
It is for research and development use only.


SECTION 16 - ADDITIONAL INFORMATION
N/A

海关数据查看详细

中国海关编码:2922509090

概述:
2922509090. 其他氨基醇酚、氨基酸酚及其他含氧基氨基化合物. 增值税率:17.0%. 退税率:13.0%. 监管条件:AB. 最惠国关税:6.5%. 普通关税:30.0%
申报要素:
品名, 成分含量, 用途, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装
监管条件:
A.入境货物通关单B.出境货物通关单
检验检疫:
R.进口食品卫生监督检验S.出口食品卫生监督检验
摘要/Summary:
2922509090. other amino-alcohol-phenols, amino-acid-phenols and other amino-compounds with oxygen function. VAT:17.0%. Tax rebate rate:13.0%. . MFN tariff:6.5%. General tariff:30.0%

分子结构与计算化学数据展开↓

计算化学数据


1.疏水参数计算参考值(XlogP):-3.9

2.氢键供体数量:3

3.氢键受体数量:4

4.可旋转化学键数量:2

5.互变异构体数量:无

6.拓扑分子极性表面积83.6

7.重原子数量:8

8.表面电荷:0

9.复杂度:104

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:1

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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